3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C20H23N3O2S2 — CID 23769735

IUPAC3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCC(C)CCC(C)n1c(-c2cccs2)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O2S2/c1-14(2)10-11-15(3)22-18(19-9-6-12-26-19)13-27-20(22)21-16-7-4-5-8-17(16)23(24)25/h4-9,12-15H,10-11H2,1-3H3/b21-20-
InChIKeyQNQREELGAYHWRA-MRCUWXFGSA-N
MW401.56 g/mol
LogP6.42
Rot. Bonds7

About 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23769735) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23769735
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCC(C)CCC(C)n1c(-c2cccs2)cs/c1=N\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O2S2/c1-14(2)10-11-15(3)22-18(19-9-6-12-26-19)13-27-20(22)21-16-7-4-5-8-17(16)23(24)25/h4-9,12-15H,10-11H2,1-3H3/b21-20-
InChIKeyQNQREELGAYHWRA-MRCUWXFGSA-N
XLogP6.42
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23769735) is 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is CC(C)CCC(C)n1c(-c2cccs2)cs/c1=N\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is QNQREELGAYHWRA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-14(2)10-11-15(3)22-18(19-9-6-12-26-19)13-27-20(22)21-16-7-4-5-8-17(16)23(24)25/h4-9,12-15H,10-11H2,1-3H3/b21-20-.
What are the key properties of 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 401.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23769735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).